We start by a simple geometry optimization
of a water molecule using a Complete
Active Space (CAS) wave function, where we use C symmetry
keeping the 1s orbital on oxygen inactive and distributing the valence
electrons into 8 orbitals. At the starting geometry we
evaluate the nuclear magnetic shielding constants
and the magnetizability of the water
molecule, and at the optimized geometry we perform a vibrational
analysis and calculate the IR
intensities
(related to the dipole
gradient). The input file for such a calculation will look like:
**DALTON INPUT | Must start all input files |
.OPTIMIZE | Request geometry optimization |
***WAVE FUNCTIONS | Wave function input |
.HF | We start with HF |
.MP2 | Then MP2 (starting orb. for MCSCF) |
.MCSCF | Request an MCSCF |
**SCF INPUT | HF input |
.DOUBLY OCCUPIED | |
3 1 1 0 | |
**CONFIGURATION INPUT | Input of active space |
.SYMMETRY | Wave function symmetry |
1 | |
.SPIN MULTIPLICITY | |
1 | Singlet |
.INACTIVE | Doubly occupied orbitals |
1 0 0 0 | 1s on oxygen |
.CAS SPACE | |
4 2 2 0 | |
.ELECTRONS | Number of electrons to correlate |
8 | The valence electrons |
***START | Input for start geometry |
.SHIELD | Nuclear shieldings |
.MAGNET | Magnetizability |
***PROPERTIES | Input for optimized geometry |
.DIPGRA | Dipole gradient |
.VIBANA | Vibrational analysis |
***END OF DALTON INPUT |